Study of Electrochemical Mechanisms Using Computational Simulations: Application to Phenol Butylated Hydroxyanisole

TAPIA MATTAR, VALERIA; GAVILÁN-ARRIAZU, EDGARDO MAXIMILIANO; RODRIGUEZ, SERGIO ANTONIO

JOURNAL OF CHEMICAL EDUCATION

AMER CHEMICAL SOC

Año: 2022

0021-9584

Understanding the physicochemical properties of organic compounds with potential biological uses is central incurrent research topics. Thus, students must pursue the integration of different fields of chemistry to obtain and understand thephysicochemical parameters that characterize the mechanism of action of key organics compounds. This proposal encourages the useof computational chemistry in conjunction with experimentally reported data, to study the general oxidation mechanism of acommonly used commercial antioxidant, phenol butylated hydroxyanisole (BHA). The present methodology will let students handleand analyze both thermodynamic and kinetic information. Results allow proposing all possible BHA oxidation paths and concludingwhich one of them is the most likely to occur, based on the evaluation of theoretical and experimental data. Overall, students areallowed to experience a systematic approach to studying the physicochemical behavior of one organic molecule within a research-likeenvironment.